MMsINC Database Search


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MMsINC code: MMs03541956

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

O=C1Nc2c(C1)cccc2C(=O)c1ccccc1

InChI:

InChI=1/C15H11NO2/c17-13-9-11-7-4-8-12(14(11)16-13)15(18)10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1384 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -3.84365	SlogP: 2.41217	Reactive groups: 0

Topological Properties
Globularity: 0.161311	Sterimol/B1: 3.13195	Sterimol/B2: 4.75235	Sterimol/B3: 5.05379
Sterimol/B4: 5.16729	Sterimol/L: 12.2537

Surface and Volume Properties
Accessible surface: 443.357	Positive charged surface: 242.137	Negative charged surface: 201.22	Volume: 227.375
Hydrophobic surface: 338.065	Hydrophilic surface: 105.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.